Molecule

ID:114954

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-8(2)18-10-5-3-9(4-6-10)11-7-12(13(16)17)15-14-11/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChIKey
SICSHWHTMSMJPM-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)c1cc([nH]n1)C(=O)O)C
Isomeric Smiles
c1(cc(n[nH]1)c1ccc(OC(C)C)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4915628
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.49893665
LogD (pH = 7.4)
-0.87545377
Log P
2.5038013
Molar Refractivity
67.2739
Polarizability
26.614986
Polar Surface Area
75.21
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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